# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 21:19:06 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: 4-[2-(4-propan-2-ylphenyl)ethyl]-1-[(~{E})-prop-1-enyl]piperidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C=C\N1CCC(CC1)CCc2ccc(cc2)C(C)C
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 K8B  K8B  4-[2-(4-propan-2-ylphenyl)ethyl]-1-[(~{E})-prop-1-enyl]piperidine  ligand  49  20  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_K8B
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 K8B  CAB  C  CH3   0  -0.646   6.7561   1.0418  -1.2138
 K8B  CAR  C  CH1   0  -0.325   6.2961  -0.2289  -0.5000
 K8B  CAC  C  CH3   0  -0.641   7.1520  -0.4914   0.7397
 K8B  CAQ  C  CR6   0   0.155   4.8278  -0.1808  -0.1467
 K8B  CAI  C  CR16  0  -0.317   3.9578  -1.1822  -0.5705
 K8B  CAG  C  CR16  0  -0.291   2.6103  -1.1561  -0.2379
 K8B  CAH  C  CR16  0  -0.297   4.2981   0.8502   0.6265
 K8B  CAF  C  CR16  0  -0.308   2.9499   0.8793   0.9551
 K8B  CAP  C  CR6   0   0.128   2.0806  -0.1227   0.5308
 K8B  CAJ  C  CH2   0  -0.518   0.6144  -0.0757   0.8607
 K8B  CAK  C  CH2   0  -0.402  -0.2393   0.2984  -0.3531
 K8B  CAS  C  CH1   0  -0.242  -1.7232   0.4721  -0.0447
 K8B  CAM  C  CH2   0  -0.422  -2.4829   0.9775  -1.2684
 K8B  CAO  C  CH2   0  -0.287  -3.9601   1.1539  -0.9645
 K8B  CAL  C  CH2   0  -0.429  -2.3869  -0.8132   0.4416
 K8B  CAN  C  CH2   0  -0.286  -3.8750  -0.6233   0.6973
 K8B  NAT  N  NT    0  -0.436  -4.5465  -0.0787  -0.4630
 K8B  CAE  C  C1    0  -0.009  -5.9274  -0.1335  -0.4962
 K8B  CAD  C  C1    0  -0.341  -6.7613  -0.7131   0.3767
 K8B  CAA  C  CH3   0  -0.699  -8.2402  -0.7902   0.1569
 K8B  H1   H  HCH3  0   0.230   7.7909   0.9410  -1.5453
 K8B  H2   H  HCH3  0   0.230   6.1443   1.2544  -2.0911
 K8B  H3   H  HCH3  0   0.217   6.7103   1.9111  -0.5545
 K8B  H4   H  HCH1  0   0.237   6.4373  -1.0678  -1.1889
 K8B  H5   H  HCH3  0   0.219   7.0572   0.3236   1.4598
 K8B  H6   H  HCH3  0   0.229   6.8582  -1.4158   1.2383
 K8B  H7   H  HCH3  0   0.227   8.2065  -0.5752   0.4710
 K8B  H8   H  HCR6  0   0.242   4.3415  -2.0021  -1.1678
 K8B  H9   H  HCR6  0   0.240   1.9629  -1.9540  -0.5854
 K8B  H10  H  HCR6  0   0.240   4.9402   1.6466   0.9860
 K8B  H11  H  HCR6  0   0.240   2.5672   1.6976   1.5548
 K8B  H12  H  HCH2  0   0.242   0.2984  -1.0463   1.2521
 K8B  H13  H  HCH2  0   0.234   0.4435   0.6528   1.6583
 K8B  H14  H  HCH2  0   0.227   0.1438   1.2327  -0.7762
 K8B  H15  H  HCH2  0   0.216  -0.1193  -0.4626  -1.1327
 K8B  H16  H  HCH1  0   0.211  -1.8258   1.2268   0.7480
 K8B  H17  H  HCH2  0   0.232  -2.0724   1.9335  -1.6038
 K8B  H18  H  HCH2  0   0.215  -2.3629   0.2663  -2.0928
 K8B  H19  H  HCH2  0   0.203  -4.0830   1.9711  -0.2360
 K8B  H20  H  HCH2  0   0.241  -4.4992   1.4508  -1.8666
 K8B  H21  H  HCH2  0   0.215  -2.2454  -1.5976  -0.3104
 K8B  H22  H  HCH2  0   0.239  -1.9238  -1.1694   1.3643
 K8B  H23  H  HCH2  0   0.241  -4.3231  -1.5883   0.9399
 K8B  H24  H  HCH2  0   0.202  -4.0201   0.0254   1.5767
 K8B  H25  H  H     0   0.238  -6.3474   0.3427  -1.3793
 K8B  H26  H  H     0   0.230  -6.3829  -1.1704   1.2846
 K8B  H27  H  HCH3  0   0.224  -8.5858  -1.8231   0.0599
 K8B  H28  H  HCH3  0   0.224  -8.7954  -0.3568   0.9924
 K8B  H29  H  HCH3  0   0.226  -8.5406  -0.2606  -0.7487

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 K8B  CAA  CAD  single    1.497  0.020  1.497
 K8B  CAD  CAE  double    1.339  0.020  1.339
 K8B  CAE  NAT  single    1.382  0.020  1.382
 K8B  CAN  NAT  single    1.447  0.020  1.447
 K8B  CAN  CAL  single    1.522  0.020  1.522
 K8B  NAT  CAO  single    1.454  0.020  1.454
 K8B  CAL  CAS  single    1.526  0.020  1.526
 K8B  CAO  CAM  single    1.518  0.020  1.518
 K8B  CAS  CAM  single    1.526  0.020  1.526
 K8B  CAS  CAK  single    1.525  0.020  1.525
 K8B  CAK  CAJ  single    1.530  0.020  1.530
 K8B  CAJ  CAP  single    1.504  0.020  1.504
 K8B  CAP  CAF  aromatic  1.393  0.020  1.393
 K8B  CAP  CAG  aromatic  1.393  0.020  1.393
 K8B  CAF  CAH  aromatic  1.388  0.020  1.388
 K8B  CAG  CAI  aromatic  1.388  0.020  1.388
 K8B  CAH  CAQ  aromatic  1.393  0.020  1.393
 K8B  CAB  CAR  single    1.528  0.020  1.528
 K8B  CAI  CAQ  aromatic  1.393  0.020  1.393
 K8B  CAQ  CAR  single    1.511  0.020  1.511
 K8B  CAR  CAC  single    1.529  0.020  1.529
 K8B  CAB  H1   single    0.970  0.020  1.090
 K8B  CAB  H2   single    0.970  0.020  1.090
 K8B  CAB  H3   single    0.970  0.020  1.090
 K8B  CAR  H4   single    0.970  0.020  1.090
 K8B  CAC  H5   single    0.970  0.020  1.090
 K8B  CAC  H6   single    0.970  0.020  1.090
 K8B  CAC  H7   single    0.970  0.020  1.090
 K8B  CAI  H8   single    0.930  0.020  1.080
 K8B  CAG  H9   single    0.930  0.020  1.080
 K8B  CAH  H10  single    0.930  0.020  1.080
 K8B  CAF  H11  single    0.930  0.020  1.080
 K8B  CAJ  H12  single    0.970  0.020  1.090
 K8B  CAJ  H13  single    0.970  0.020  1.090
 K8B  CAK  H14  single    0.970  0.020  1.090
 K8B  CAK  H15  single    0.970  0.020  1.090
 K8B  CAS  H16  single    0.970  0.020  1.090
 K8B  CAM  H17  single    0.970  0.020  1.090
 K8B  CAM  H18  single    0.970  0.020  1.090
 K8B  CAO  H19  single    0.970  0.020  1.090
 K8B  CAO  H20  single    0.970  0.020  1.090
 K8B  CAL  H21  single    0.970  0.020  1.090
 K8B  CAL  H22  single    0.970  0.020  1.090
 K8B  CAN  H23  single    0.970  0.020  1.090
 K8B  CAN  H24  single    0.970  0.020  1.090
 K8B  CAE  H25  single    0.930  0.020  1.080
 K8B  CAD  H26  single    0.930  0.020  1.080
 K8B  CAA  H27  single    0.970  0.020  1.090
 K8B  CAA  H28  single    0.970  0.020  1.090
 K8B  CAA  H29  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 K8B  H3   CAB  H2   107.88  3.000
 K8B  H3   CAB  H1   107.25  3.000
 K8B  H2   CAB  H1   107.79  3.000
 K8B  H3   CAB  CAR  111.55  3.000
 K8B  H2   CAB  CAR  111.66  3.000
 K8B  H1   CAB  CAR  110.52  3.000
 K8B  H4   CAR  CAQ  107.27  3.000
 K8B  H4   CAR  CAC  107.84  3.000
 K8B  CAQ  CAR  CAC  111.09  3.000
 K8B  H4   CAR  CAB  107.73  3.000
 K8B  CAC  CAR  CAB  110.67  3.000
 K8B  CAQ  CAR  CAB  112.04  3.000
 K8B  H7   CAC  H6   107.92  3.000
 K8B  H7   CAC  H5   107.68  3.000
 K8B  H6   CAC  H5   107.93  3.000
 K8B  H7   CAC  CAR  110.75  3.000
 K8B  H6   CAC  CAR  111.43  3.000
 K8B  H5   CAC  CAR  110.98  3.000
 K8B  CAH  CAQ  CAI  117.61  3.000
 K8B  CAI  CAQ  CAR  120.86  3.000
 K8B  CAH  CAQ  CAR  121.52  3.000
 K8B  H8   CAI  CAG  119.31  3.000
 K8B  H8   CAI  CAQ  119.36  3.000
 K8B  CAG  CAI  CAQ  121.33  3.000
 K8B  H9   CAG  CAP  119.72  3.000
 K8B  H9   CAG  CAI  119.26  3.000
 K8B  CAP  CAG  CAI  121.02  3.000
 K8B  H10  CAH  CAF  118.77  3.000
 K8B  H10  CAH  CAQ  120.15  3.000
 K8B  CAF  CAH  CAQ  121.08  3.000
 K8B  H11  CAF  CAP  119.41  3.000
 K8B  H11  CAF  CAH  119.32  3.000
 K8B  CAP  CAF  CAH  121.27  3.000
 K8B  CAJ  CAP  CAF  121.29  3.000
 K8B  CAF  CAP  CAG  117.69  3.000
 K8B  CAJ  CAP  CAG  121.01  3.000
 K8B  H13  CAJ  H12  106.56  3.000
 K8B  H13  CAJ  CAK  109.17  3.000
 K8B  H12  CAJ  CAK  109.86  3.000
 K8B  H13  CAJ  CAP  109.47  3.000
 K8B  H12  CAJ  CAP  109.43  3.000
 K8B  CAK  CAJ  CAP  112.19  3.000
 K8B  H15  CAK  H14  106.22  3.000
 K8B  H15  CAK  CAS  109.23  3.000
 K8B  H14  CAK  CAS  108.74  3.000
 K8B  H15  CAK  CAJ  109.47  3.000
 K8B  H14  CAK  CAJ  108.66  3.000
 K8B  CAS  CAK  CAJ  114.21  3.000
 K8B  H16  CAS  CAL  107.93  3.000
 K8B  H16  CAS  CAM  107.71  3.000
 K8B  CAL  CAS  CAM  108.53  3.000
 K8B  H16  CAS  CAK  108.34  3.000
 K8B  CAM  CAS  CAK  111.09  3.000
 K8B  CAL  CAS  CAK  113.05  3.000
 K8B  H18  CAM  H17  107.20  3.000
 K8B  H18  CAM  CAO  109.43  3.000
 K8B  H17  CAM  CAO  108.97  3.000
 K8B  H18  CAM  CAS  109.51  3.000
 K8B  H17  CAM  CAS  110.40  3.000
 K8B  CAO  CAM  CAS  111.24  3.000
 K8B  H20  CAO  H19  106.82  3.000
 K8B  H20  CAO  NAT  108.44  3.000
 K8B  H19  CAO  NAT  110.84  3.000
 K8B  H20  CAO  CAM  110.27  3.000
 K8B  H19  CAO  CAM  109.09  3.000
 K8B  NAT  CAO  CAM  111.28  3.000
 K8B  H22  CAL  H21  106.95  3.000
 K8B  H22  CAL  CAN  108.26  3.000
 K8B  H21  CAL  CAN  109.32  3.000
 K8B  H22  CAL  CAS  111.07  3.000
 K8B  H21  CAL  CAS  109.16  3.000
 K8B  CAN  CAL  CAS  111.94  3.000
 K8B  H24  CAN  H23  106.79  3.000
 K8B  H24  CAN  NAT  110.93  3.000
 K8B  H23  CAN  NAT  108.70  3.000
 K8B  H24  CAN  CAL  109.64  3.000
 K8B  H23  CAN  CAL  109.18  3.000
 K8B  NAT  CAN  CAL  111.47  3.000
 K8B  CAE  NAT  CAN  117.90  3.000
 K8B  CAN  NAT  CAO  114.11  3.000
 K8B  CAE  NAT  CAO  115.35  3.000
 K8B  H25  CAE  CAD  118.57  3.000
 K8B  H25  CAE  NAT  112.83  3.000
 K8B  CAD  CAE  NAT  128.58  3.000
 K8B  H26  CAD  CAA  116.47  3.000
 K8B  H26  CAD  CAE  120.72  3.000
 K8B  CAA  CAD  CAE  122.80  3.000
 K8B  H29  CAA  H28  107.58  3.000
 K8B  H29  CAA  H27  107.33  3.000
 K8B  H28  CAA  H27  106.37  3.000
 K8B  H29  CAA  CAD  111.64  3.000
 K8B  H28  CAA  CAD  111.67  3.000
 K8B  H27  CAA  CAD  111.96  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 K8B  CONST_01  CAP  CAF  CAH  CAQ     0.00   0.0  0
 K8B  CONST_02  CAP  CAG  CAI  CAQ     0.00   0.0  0
 K8B  CONST_03  CAF  CAP  CAG  CAI     0.00   0.0  0
 K8B  CONST_04  CAF  CAH  CAQ  CAI     0.00   0.0  0
 K8B  CONST_05  CAH  CAF  CAP  CAG     0.00   0.0  0
 K8B  CONST_06  CAH  CAQ  CAI  CAG     0.00   0.0  0
 K8B  CONST_07  CAF  CAH  CAQ  CAR   180.00   0.0  0
 K8B  CONST_08  CAG  CAI  CAQ  CAR   180.00   0.0  0
 K8B  CONST_09  CAJ  CAP  CAG  CAI   180.00   0.0  0
 K8B  CONST_10  CAJ  CAP  CAF  CAH   180.00   0.0  0
 K8B  CONST_11  H11  CAF  CAH  CAQ   180.00   0.0  0
 K8B  CONST_12  H9   CAG  CAI  CAQ   180.00   0.0  0
 K8B  CONST_13  H10  CAH  CAQ  CAI   180.00   0.0  0
 K8B  CONST_14  H8   CAI  CAQ  CAH   180.00   0.0  0
 K8B  Var_01    NAT  CAN  CAL  CAS    53.99  30.0  1
 K8B  Var_02    NAT  CAO  CAM  CAS   -55.83  30.0  1
 K8B  Var_03    CAN  NAT  CAO  CAM    55.41  30.0  1
 K8B  Var_04    CAL  CAN  NAT  CAO   -54.28  30.0  1
 K8B  Var_05    CAH  CAQ  CAR  CAB   -56.36  30.0  2
 K8B  Var_06    CAK  CAJ  CAP  CAG   -72.49  30.0  2
 K8B  Var_07    CAS  CAK  CAJ  CAP  -175.22  30.0  1
 K8B  Var_08    CAD  CAE  NAT  CAO  -144.59  30.0  2
 K8B  Var_09    CAA  CAD  CAE  NAT  -174.90   0.0  2
 K8B  Var_10    H1   CAB  CAR  CAQ  -174.36  30.0  3
 K8B  Var_11    H5   CAC  CAR  CAQ   -63.32  30.0  3
 K8B  Var_12    H27  CAA  CAD  CAE   116.29  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 K8B  chir_01  CAS  CAL  CAM  CAK  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 K8B  plan-1  CAR  0.020
 K8B  plan-1  CAQ  0.020
 K8B  plan-1  CAI  0.020
 K8B  plan-1  CAG  0.020
 K8B  plan-1  CAH  0.020
 K8B  plan-1  CAF  0.020
 K8B  plan-1  CAP  0.020
 K8B  plan-1  CAJ  0.020
 K8B  plan-1  H8   0.020
 K8B  plan-1  H9   0.020
 K8B  plan-1  H10  0.020
 K8B  plan-1  H11  0.020
 K8B  plan-2  NAT  0.020
 K8B  plan-2  CAE  0.020
 K8B  plan-2  CAD  0.020
 K8B  plan-2  CAA  0.020
 K8B  plan-2  H25  0.020
 K8B  plan-2  H26  0.020

